title: Excited-state free energy surfaces in solution: time-dependent density functional theory∕reference interaction site model self-consistent field method.
abstract: Constructing free energy surfaces for electronically excited states is a first step toward the understanding of photochemical processes in solution. For that purpose, the analytic free energy gradient is derived and implemented for the linear-response time-dependent density functional theory combined with the reference interaction site model self-consistent field method. The proposed method is applied to study (1) the fluorescence spectra of aqueous acetone and (2) the excited-state intramolecular proton transfer reaction of ortho-hydroxybenzaldehyde in an acetonitrile solution.
authors.affiliation: Fukui Institute for Fundamental Chemistry, Kyoto University, Sakyo-ku, Kyoto 606-8103, Japan.
authors.forename: Noriyuki
authors.initials: N
authors.lastname: Minezawa
mesh_terms: D000097:Acetonitriles / Q000737:chemistry*; D001547:Benzaldehydes / Q000737:chemistry*; D055668:Photochemical Processes; D011522:Protons; D011789:Quantum Theory; D012996:Solutions; D013050:Spectrometry, Fluorescence; D013499:Surface Properties; D013997:Time Factors
chemical_list: D000097:Acetonitriles; D001547:Benzaldehydes; D011522:Protons; D012996:Solutions; C538871:o-hydroxybenzaldehyde; C032159:acetonitrile